2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid

C12H16N2O4 — CID 63064488

IUPAC2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-9(2)7-13(8-12(15)16)10-4-3-5-11(6-10)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyIDDCXZUFBHFSHF-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.14
Rot. Bonds6

About 2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid

2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid (PubChem CID 63064488) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
PubChem CID63064488
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-9(2)7-13(8-12(15)16)10-4-3-5-11(6-10)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyIDDCXZUFBHFSHF-UHFFFAOYSA-N
XLogP2.14
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65063913
2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid
CID 115499914
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
2-(N-benzoyl-3-nitroanilino)acetic acid
CID 14484971
4-(3-nitro-N-propan-2-ylanilino)butanoic acid
CID 54925929
2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid
CID 115507446
N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide
CID 90125553
2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid
CID 63064145
2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid
CID 112648632
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
CID 63064308

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid?
The IUPAC name of 2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid (CID 63064488) is 2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid.
What is the SMILES notation for 2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid?
The canonical SMILES for 2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid is CC(C)CN(CC(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid?
The InChIKey is IDDCXZUFBHFSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9(2)7-13(8-12(15)16)10-4-3-5-11(6-10)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid?
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid has a molecular weight of 252.27 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid is sourced from PubChem (CID 63064488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).